
 CHEMBL428387

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3166    3.4904    2.9624 C   0  0  0  0  0
   -0.3256    2.7706    1.9579 C   0  0  0  0  0
   -1.2053    1.7499    2.3167 C   0  0  0  0  0
   -1.4054    1.4872    3.6654 C   0  0  0  0  0
   -2.3215    0.4358    4.0756 C   0  0  0  0  0
   -2.9966   -0.2454    3.1452 C   0  0  0  0  0
   -2.8432    0.0026    1.7896 N   0  0  0  0  0
   -1.9310    0.9479    1.3052 C   0  0  0  0  0
   -1.7036    1.1236    0.1122 O   0  0  0  0  0
   -3.6068   -0.7558    0.7952 C   0  0  0  0  0
   -2.8465   -1.9667    0.2130 C   0  0  0  0  0
   -3.9987   -2.8829   -0.1602 C   0  0  0  0  0
   -4.9611   -2.6338    1.0078 C   0  0  0  0  0
   -4.8406   -1.2444    1.3673 O   0  0  0  0  0
   -6.4195   -2.9693    0.7304 C   0  0  0  0  0
   -6.5241   -4.3324    0.3612 O   0  0  0  0  0
   -7.9920   -4.9574    0.2193 P   0  0  0  0  0
   -8.9389   -4.6793    1.3351 O   0  0  0  0  0
   -8.4919   -4.3287   -1.1687 O   0  0  0  0  0
   -7.7543   -6.4794   -0.1523 O   0  0  0  0  0
   -7.1053   -7.5337    0.8398 P   0  0  0  0  0
   -7.9393   -8.0015    1.9896 O   0  0  0  0  0
   -6.7044   -8.7319   -0.1469 O   0  0  0  0  0
   -5.6980   -6.9316    1.2553 O   0  0  0  0  0
   -4.8012   -7.6995    2.3131 P   0  0  0  0  0
   -4.5541   -9.1389    2.0206 O   0  0  0  0  0
   -3.4865   -6.8041    2.4241 O   0  0  0  0  0
   -5.5040   -7.4241    3.7172 O   0  0  0  0  0
   -4.5464   -2.4726   -1.4146 O   0  0  0  0  0
   -2.0274   -2.6324    1.1878 O   0  0  0  0  0
   -0.7862    2.1676    4.6598 N   0  0  0  0  0
    0.0573    3.1555    4.2840 C   0  0  0  0  0
    1.0023    4.2959    2.7212 H   0  0  0  0  0
   -0.1482    3.0058    0.9116 H   0  0  0  0  0
   -2.4409    0.2447    5.1353 H   0  0  0  0  0
   -3.6956   -1.0253    3.4358 H   0  0  0  0  0
   -3.8990   -0.0811   -0.0198 H   0  0  0  0  0
   -2.2124   -1.6825   -0.6322 H   0  0  0  0  0
   -3.7067   -3.9358   -0.2307 H   0  0  0  0  0
   -4.6198   -3.2162    1.8738 H   0  0  0  0  0
   -6.8273   -2.3371   -0.0666 H   0  0  0  0  0
   -7.0180   -2.7759    1.6274 H   0  0  0  0  0
   -9.4613   -4.3917   -1.2540 H   0  0  0  0  0
   -6.4000   -9.5328    0.3276 H   0  0  0  0  0
   -2.8048   -7.2182    2.9818 H   0  0  0  0  0
   -6.3110   -7.9636    3.8542 H   0  0  0  0  0
   -5.1739   -3.1660   -1.6923 H   0  0  0  0  0
   -1.4309   -1.9516    1.5488 H   0  0  0  0  0
    0.5347    3.6907    5.1006 H   0  0  0  0  0
  1 32  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 31 32  2  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL428387

>  <PubChem CID>
44439744

>  <Formula>
C13H17N2O14P3

>  <Molecular Weight>
518.200000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxo-1,6-naphthyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC2=C(C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C1

>  <Isomeric SMILES>
C1=CC2=C(C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C1

>  <InChI Std. ID>
InChI=1S/C13H17N2O14P3/c16-10-9(6-26-31(22,23)29-32(24,25)28-30(19,20)21)27-13(11(10)17)15-5-3-8-7(12(15)18)2-1-4-14-8/h1-5,9-11,13,16-17H,6H2,(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10-,11-,13-/m1/s1

>  <InChI Key>
GEYRTMIPLQLMMQ-PRULPYPASA-N

